REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2z5t_1_Q DATA FIRST_RESID 17 DATA SEQUENCE ETFSDLWKLL P VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 17 E HA 0.000 nan 4.350 nan 0.000 0.291 17 E C 0.000 176.639 176.600 0.064 0.000 1.382 17 E CA 0.000 56.426 56.400 0.044 0.000 0.976 17 E CB 0.000 29.720 29.700 0.033 0.000 0.812 18 T N 1.369 115.960 114.554 0.062 0.000 2.856 18 T HA 0.212 4.572 4.350 0.017 0.000 0.292 18 T C 0.437 175.208 174.700 0.118 0.000 0.980 18 T CA -0.114 62.040 62.100 0.090 0.000 1.091 18 T CB 0.662 69.568 68.868 0.064 0.000 0.936 18 T HN 0.241 nan 8.240 nan 0.000 0.503 19 F N 3.628 123.607 119.950 0.048 0.000 2.091 19 F HA -0.199 4.330 4.527 0.004 0.000 0.299 19 F C 2.492 178.363 175.800 0.119 0.000 1.103 19 F CA 2.245 60.291 58.000 0.075 0.000 1.228 19 F CB -0.554 38.469 39.000 0.038 0.000 0.984 19 F HN 0.634 nan 8.300 nan 0.000 0.477 20 S N -0.314 115.324 115.700 -0.102 0.000 2.382 20 S HA -0.196 4.284 4.470 0.017 0.000 0.228 20 S C 1.662 176.197 174.600 -0.109 0.000 1.027 20 S CA 1.312 59.404 58.200 -0.180 0.000 0.991 20 S CB -0.799 62.411 63.200 0.017 0.000 0.823 20 S HN 0.468 nan 8.310 nan 0.000 0.469 21 D N 1.903 122.272 120.400 -0.051 0.000 2.144 21 D HA 0.064 4.714 4.640 0.017 0.000 0.200 21 D C 1.951 178.219 176.300 -0.054 0.000 0.978 21 D CA 0.747 54.727 54.000 -0.032 0.000 0.833 21 D CB -0.427 40.368 40.800 -0.007 0.000 0.961 21 D HN 0.368 nan 8.370 nan 0.000 0.470 22 L N -0.163 121.017 121.223 -0.071 0.000 2.056 22 L HA -0.103 4.247 4.340 0.017 0.000 0.207 22 L C 2.523 179.322 176.870 -0.117 0.000 1.078 22 L CA 0.862 55.661 54.840 -0.069 0.000 0.749 22 L CB -0.280 41.773 42.059 -0.011 0.000 0.901 22 L HN 0.219 nan 8.230 nan 0.000 0.433 23 W N 1.664 122.695 121.300 -0.448 0.000 2.342 23 W HA -0.232 4.436 4.660 0.012 0.000 0.297 23 W C 2.038 178.421 176.519 -0.228 0.000 1.213 23 W CA 1.528 58.610 57.345 -0.439 0.000 1.251 23 W CB 0.036 29.034 29.460 -0.769 0.000 1.136 23 W HN 0.114 nan 8.180 nan 0.000 0.526 24 K N 0.264 120.617 120.400 -0.078 0.000 2.439 24 K HA -0.063 4.267 4.320 0.017 0.000 0.197 24 K C 1.817 178.337 176.600 -0.133 0.000 1.041 24 K CA 0.505 56.742 56.287 -0.083 0.000 0.970 24 K CB -0.285 32.208 32.500 -0.012 0.000 0.773 24 K HN 0.198 nan 8.250 nan 0.000 0.479 25 L N 0.993 122.125 121.223 -0.151 0.000 2.554 25 L HA 0.048 4.398 4.340 0.017 0.000 0.226 25 L C 0.288 177.050 176.870 -0.180 0.000 1.137 25 L CA -0.037 54.723 54.840 -0.133 0.000 0.863 25 L CB -0.094 41.906 42.059 -0.098 0.000 0.985 25 L HN 0.150 nan 8.230 nan 0.000 0.451 26 L N 2.290 123.338 121.223 -0.292 0.000 2.513 26 L HA 0.065 4.415 4.340 0.017 0.000 0.272 26 L C -1.157 175.577 176.870 -0.227 0.000 1.187 26 L CA -1.190 53.453 54.840 -0.328 0.000 0.895 26 L CB -0.268 41.438 42.059 -0.588 0.000 1.147 26 L HN 0.054 nan 8.230 nan 0.000 0.483 27 P HA 0.000 nan 4.420 nan 0.000 0.000 27 P CA 0.000 63.031 63.100 -0.115 0.000 0.000 27 P CB 0.000 31.647 31.700 -0.089 0.000 0.000